1-chloro-2-methylpropane;dimethyl propanedioate

C9H17ClO4 — CID 174722202

IUPAC1-chloro-2-methylpropane;dimethyl propanedioate
SMILESCC(C)CCl.COC(=O)CC(=O)OC
InChIInChI=1S/C5H8O4.C4H9Cl/c1-8-4(6)3-5(7)9-2;1-4(2)3-5/h3H2,1-2H3;4H,3H2,1-2H3
InChIKeyJNMLCPRFHHQZSD-UHFFFAOYSA-N
MW224.68 g/mol
LogP1.60
Rot. Bonds3

About 1-chloro-2-methylpropane;dimethyl propanedioate

1-chloro-2-methylpropane;dimethyl propanedioate (PubChem CID 174722202) has the molecular formula C9H17ClO4 and a molecular weight of 224.68 g/mol. Its IUPAC name is 1-chloro-2-methylpropane;dimethyl propanedioate.

Molecular Properties

Compound Name1-chloro-2-methylpropane;dimethyl propanedioate
PubChem CID174722202
Molecular FormulaC9H17ClO4
Molecular Weight224.68 g/mol
Exact Mass224.08
IUPAC Name1-chloro-2-methylpropane;dimethyl propanedioate
SMILESCC(C)CCl.COC(=O)CC(=O)OC
InChIInChI=1S/C5H8O4.C4H9Cl/c1-8-4(6)3-5(7)9-2;1-4(2)3-5/h3H2,1-2H3;4H,3H2,1-2H3
InChIKeyJNMLCPRFHHQZSD-UHFFFAOYSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylpropane;dimethyl propanedioate?
The IUPAC name of 1-chloro-2-methylpropane;dimethyl propanedioate (CID 174722202) is 1-chloro-2-methylpropane;dimethyl propanedioate.
What is the SMILES notation for 1-chloro-2-methylpropane;dimethyl propanedioate?
The canonical SMILES for 1-chloro-2-methylpropane;dimethyl propanedioate is CC(C)CCl.COC(=O)CC(=O)OC.
What is the InChIKey of 1-chloro-2-methylpropane;dimethyl propanedioate?
The InChIKey is JNMLCPRFHHQZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C4H9Cl/c1-8-4(6)3-5(7)9-2;1-4(2)3-5/h3H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 1-chloro-2-methylpropane;dimethyl propanedioate?
1-chloro-2-methylpropane;dimethyl propanedioate has a molecular weight of 224.68 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylpropane;dimethyl propanedioate is sourced from PubChem (CID 174722202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).